Related papers: On assessing the accuracy of defect free energy co…

Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…

We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the…

Aims. Our goal is to find a converged cooling limit for fragmentation in self-gravitating disks. This is especially interesting for the formation of planets, brown dwarfs or stars and the growth of black holes. While investigating the…

Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies…

We include in statistical model calculations the facts that in the nuclear multifragmentation process the fragments are produced within a given volume and have a finite size. The corrections associated with these constraints affect the…

The generation of harmonics by atoms interacting with two circularly polarized and frequency related laser fields is addressed through ab initio numerical simulations. A detailed charaterization of a few specific harmonics is given. In…

In this letter, we derive minimum-energy controls for a broad class of control-affine systems using a Lagrange multiplier fixed-point equation and a generally non-symmetric Gramian-like matrix. In feasible coercivity classes, this fixed…

We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…

Computational modeling is an integral part of catalysis research. With it, new methodologies are being developed and implemented to improve the accuracy of simulations while reducing the computational cost. In particular, specific…

It is now well established that there is no lower bound for the energy dissipated during a computation. The relevance of the zero-energy limit is unclear, however, because it entails computations that are unreliable or infinitely slow, or…

By intentionally underestimating the rate of convergence of exact-diagonalization values for the mass or energy gaps of finite systems, we form families of sequences of gap estimates. The gap estimates cross zero with generically nonzero…

We study phase field equations based on the diffuse-interface approximation of general homogeneous free energy densities showing different local minima of possible equilibrium configurations in perforated/porous domains. The study of such…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

We investigate the feasibility of early fault-tolerant quantum algorithms focusing on ground-state energy estimation problems. In particular, we examine the computation of the cumulative distribution function (CDF) of the spectral measure…

Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…

Energy-based models for discrete domains, such as graphs, explicitly capture relative likelihoods, naturally enabling composable probabilistic inference tasks like conditional generation or enforcing constraints at test-time. However,…

One of the main sources of error associated with the calculation of defect formation energies using plane-wave Density Functional Theory (DFT) is finite size error resulting from the use of relatively small simulation cells and periodic…

For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…

The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approximation in the framework of orbital-free density functional…

This article deals with error estimates for the finite element approximation of variational normal derivatives and, as a consequence, error estimates for the finite element approximation of Dirichlet boundary control problems with energy…